CID 53249551

2-(3-cyanophenyl)propanoic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(C1=CC=CC(=C1)C#N)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-7(10(12)13)9-4-2-3-8(5-9)6-11/h2-5,7H,1H3,(H,12,13)
InChIKey
ZDFFEXKTLFPELQ-UHFFFAOYSA-N
Compound name
2-(3-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

175.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 139.7
[M+Na]+ 198.052538 149.1
[M-H]- 174.056044 142.0
[M+NH4]+ 193.097143 157.2
[M+K]+ 214.026478 146.3
[M+H-H2O]+ 158.060580 127.8
[M+HCOO]- 220.061521 157.8
[M+CH3COO]- 234.077171 191.4
[M+Na-2H]- 196.037986 143.3
[M]+ 175.06277142 134.3
[M]- 175.06386858 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe